4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide

C21H25FN4O3 — CID 37214883

IUPAC4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)CC(=O)N(CCC(N)=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H25FN4O3/c1-24-21(29)16-5-3-15(4-6-16)13-25(2)14-20(28)26(12-11-19(23)27)18-9-7-17(22)8-10-18/h3-10H,11-14H2,1-2H3,(H2,23,27)(H,24,29)
InChIKeyKYABEXMNYRZIBD-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.53
Rot. Bonds9

About 4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide

4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 37214883) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID37214883
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)CC(=O)N(CCC(N)=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H25FN4O3/c1-24-21(29)16-5-3-15(4-6-16)13-25(2)14-20(28)26(12-11-19(23)27)18-9-7-17(22)8-10-18/h3-10H,11-14H2,1-2H3,(H2,23,27)(H,24,29)
InChIKeyKYABEXMNYRZIBD-UHFFFAOYSA-N
XLogP1.53
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluoro-N-[2-[2-(4-fluorophenoxy)ethyl-methylamino]acetyl]anilino)propanamide
CID 34721565
3-(4-fluoro-N-[2-[(3-methoxyphenyl)methyl-methylamino]acetyl]anilino)propanamide
CID 34688622
3-(N-[2-[(2-anilino-2-oxoethyl)-methylamino]acetyl]-4-fluoroanilino)propanamide
CID 55639254
N-methyl-4-[[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]methyl]benzamide
CID 9125001
4-[[[2-(dipropylamino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9125581
3-(4-fluoro-N-[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]anilino)propanamide
CID 34698785
3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide
CID 34693159
methyl 3-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoate
CID 37215555
4-[[[3-(carbamoylamino)-3-oxopropyl]-methylamino]methyl]-N-methylbenzamide
CID 42540850
4-[[[2-(dibenzylamino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9003318
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl-methylamino]propan-1-one
CID 60649629
4-[[(4-fluorophenyl)methyl-methylamino]methyl]benzamide
CID 47129744

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide (CID 37214883) is 4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)CC(=O)N(CCC(N)=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is KYABEXMNYRZIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-24-21(29)16-5-3-15(4-6-16)13-25(2)14-20(28)26(12-11-19(23)27)18-9-7-17(22)8-10-18/h3-10H,11-14H2,1-2H3,(H2,23,27)(H,24,29).
What are the key properties of 4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 400.45 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 37214883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).